1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea

C27H38N6O — CID 10367104

IUPAC1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(NCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIInChI=1S/C27H38N6O/c1-5-6-10-17-29-27(34)31-26-23(15-11-16-24(26)32(3)4)28-18-12-19-33-20-30-25(21(33)2)22-13-8-7-9-14-22/h7-9,11,13-16,20,28H,5-6,10,12,17-19H2,1-4H3,(H2,29,31,34)
InChIKeyNMLREFBZXBPANR-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.74
Rot. Bonds12

About 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea

1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea (PubChem CID 10367104) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea
PubChem CID10367104
Molecular FormulaC27H38N6O
Molecular Weight462.64 g/mol
Exact Mass462.31
IUPAC Name1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(NCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIInChI=1S/C27H38N6O/c1-5-6-10-17-29-27(34)31-26-23(15-11-16-24(26)32(3)4)28-18-12-19-33-20-30-25(21(33)2)22-13-8-7-9-14-22/h7-9,11,13-16,20,28H,5-6,10,12,17-19H2,1-4H3,(H2,29,31,34)
InChIKeyNMLREFBZXBPANR-UHFFFAOYSA-N
XLogP5.74
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea (CID 10367104) is 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(NCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea?
The InChIKey is NMLREFBZXBPANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O/c1-5-6-10-17-29-27(34)31-26-23(15-11-16-24(26)32(3)4)28-18-12-19-33-20-30-25(21(33)2)22-13-8-7-9-14-22/h7-9,11,13-16,20,28H,5-6,10,12,17-19H2,1-4H3,(H2,29,31,34).
What are the key properties of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea?
1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea has a molecular weight of 462.64 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylamino]phenyl]-3-pentylurea is sourced from PubChem (CID 10367104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).